(2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

C38H58N8O11 — CID 91022816

About (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

(2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (PubChem CID 91022816) has the molecular formula C38H58N8O11 and a molecular weight of 802.93 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• PubChem CID: 91022816
• Molecular Formula: C38H58N8O11
• Molecular Weight: 802.93 g/mol
• Exact Mass: 802.42
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• SMILES: CNC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCCC(=O)On2c(O)ccc2O)C(C)C)cc1
• InChI: InChI=1S/C38H58N8O11/c1-23(2)32(44-28(47)13-9-7-8-10-14-31(50)57-46-29(48)19-20-30(46)49)35(52)43-27(12-11-21-41-37(39)54)34(51)42-26-17-15-25(16-18-26)22-56-38(55)45(6)33(24(3)4)36(53)40-5/h15-20,23-24,27,32-33,48-49H,7-14,21-22H2,1-6H3,(H,40,53)(H,42,51)(H,43,52)(H,44,47)(H3,39,41,54)/t27-,32-,33-/m0/s1
• InChIKey: SADYIGXBQVKUNI-GIBUXBDZSA-N
• XLogP: 2.25
• TPSA: 272.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.93
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (CID 91022816) is (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is CNC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCCC(=O)On2c(O)ccc2O)C(C)C)cc1.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The InChIKey is SADYIGXBQVKUNI-GIBUXBDZSA-N. The full InChI is InChI=1S/C38H58N8O11/c1-23(2)32(44-28(47)13-9-7-8-10-14-31(50)57-46-29(48)19-20-30(46)49)35(52)43-27(12-11-21-41-37(39)54)34(51)42-26-17-15-25(16-18-26)22-56-38(55)45(6)33(24(3)4)36(53)40-5/h15-20,23-24,27,32-33,48-49H,7-14,21-22H2,1-6H3,(H,40,53)(H,42,51)(H,43,52)(H,44,47)(H3,39,41,54)/t27-,32-,33-/m0/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

(2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate has a molecular weight of 802.93 g/mol, XLogP of 2.25, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 91022816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).